methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate

C42H50N3O10P — CID 71261118

IUPACmethyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(OP(=O)(O)O)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C42H50N3O10P/c1-22(2)11-10-16-40(8)17-15-26-33(52-40)25(13-12-23(3)4)34-29(35(26)54-56(48,49)50)31-30-32(45-20-19-43-38(45)44-31)27-21-28-39(6,7)55-41(36(27)46,42(28,30)53-34)18-14-24(5)37(47)51-9/h11-12,14-15,17,19-20,27-28,32H,10,13,16,18,21H2,1-9H3,(H,43,44)(H2,48,49,50)/b24-14-
InChIKeyFLPOKUXGYZGCHU-OYKKKHCWSA-N
MW787.85 g/mol
LogP7.56
Rot. Bonds10

About methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate

methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate (PubChem CID 71261118) has the molecular formula C42H50N3O10P and a molecular weight of 787.85 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate
PubChem CID71261118
Molecular FormulaC42H50N3O10P
Molecular Weight787.85 g/mol
Exact Mass787.32
IUPAC Namemethyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(OP(=O)(O)O)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C42H50N3O10P/c1-22(2)11-10-16-40(8)17-15-26-33(52-40)25(13-12-23(3)4)34-29(35(26)54-56(48,49)50)31-30-32(45-20-19-43-38(45)44-31)27-21-28-39(6,7)55-41(36(27)46,42(28,30)53-34)18-14-24(5)37(47)51-9/h11-12,14-15,17,19-20,27-28,32H,10,13,16,18,21H2,1-9H3,(H,43,44)(H2,48,49,50)/b24-14-
InChIKeyFLPOKUXGYZGCHU-OYKKKHCWSA-N
XLogP7.56
TPSA167.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.85
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate (CID 71261118) is methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(OP(=O)(O)O)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate?
The InChIKey is FLPOKUXGYZGCHU-OYKKKHCWSA-N. The full InChI is InChI=1S/C42H50N3O10P/c1-22(2)11-10-16-40(8)17-15-26-33(52-40)25(13-12-23(3)4)34-29(35(26)54-56(48,49)50)31-30-32(45-20-19-43-38(45)44-31)27-21-28-39(6,7)55-41(36(27)46,42(28,30)53-34)18-14-24(5)37(47)51-9/h11-12,14-15,17,19-20,27-28,32H,10,13,16,18,21H2,1-9H3,(H,43,44)(H2,48,49,50)/b24-14-.
What are the key properties of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate?
methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate has a molecular weight of 787.85 g/mol, XLogP of 7.56, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-phosphonooxy-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]but-2-enoate is sourced from PubChem (CID 71261118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).